Materials Data on MgPH6NO5 by Materials Project

MgHPO4.H2ONHH2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two ammonia molecules; two hydrogen molecules; and one MgHPO4.H2O sheet oriented in the (0, 0, 1) direction. In the MgHPO4.H2O sheet, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.91–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and an edgeedge with one MgO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom.